氨基苯甲酸和吡啶甲酸缓蚀性能的从头算研究  

AB INITIO CALCULATION ON CORROSION INHIBITING PROPERTIES OF AMINO BENZOIC ACID AND PICOLINIC ACID AND THEIR DERIVATIES ON Fe IN HCl SOLUTION

作　　者：欧阳礼[1] 夏文斌[1] 颜肖慈[1] 王辉宪[1] 余晓冬[1] 罗明道[1] 姚禄安[1] 

机构地区：[1]武汉大学化学与分子科学学院,武汉430072

出　　处：《腐蚀科学与防护技术》2003年第4期228-230,共3页Corrosion Science and Protection Technology

基　　金：国家自然科学基金 (5 93 3 10 3 0 );国家腐蚀与防护重点实验室资助课题

摘　　要：用电化学方法测试了α、β、γ 吡啶甲酸和邻、间、对 氨基苯甲酸对 2 0 # 钢在HCl溶液中的缓蚀效率 .用从头算法RHF/6 - 31G优化了这些分子的几何构型 ,得到它们的前线轨道能级、原子净电荷等量子化学参数 .发现氨基苯甲酸类化合物对Fe的缓蚀效率与氨基N原子和羧基上羰基氧原子的净电荷相关 ;The corrosion inhibiting efficiencies of o ,m ,para aminobenzoic acids and α ,β ,γ picolinic acids on Fe electrode in HCl solution were determined with electrochemical method.The geometries of the compounds were optimized by using ab initio(RHF/6 31G) calculation,respectively.The orbital energies and the charge densities of the molecules were obtaind.It is found that the inhibition efficiencies of o ,m ,p aminobenzoic acid on the Fe surface are related to the charge densities of N atom and O(C=O) and the inhibition efficiencies of α ,β ,γ picolinic acids are related to the E HOMO and the charge densities O atom(C=O).

关 键 词：氨基苯甲酸 吡啶甲酸 缓蚀性能 从头算法 缓蚀效率 

分 类 号：TG174.42[金属学及工艺—金属表面处理]